Design, synthesis, characterization, NCI-RDG, Hirshfield surface analysis, chemical reactivity and quantum chemical calculations of Z-3-N-ethyl-2-N-[(2-methoxyphenyl) imino] thiazolidin-4-one

This study examines a newly synthesized organic heterocyclic compound, (Z-3-N-ethyl-2-N-[(2-methoxyphenyl) imino] thiazolidin-4-one), called NEMPIT. X-ray diffraction, FT-IR spectroscopy, NMR spectra, and UV analysis confirmed the chemical structure of the new compound. The title molecule was optimized using the density functional theory (DFT) approach at the B3LYP/6-311++G(d, p) level of theory. The NEMPIT compound crystallizes in the monoclinic crystallographic system within the C2/c space group. The structure was refined to a final R value of 6 % based on, 1568 observed reflections; the X-ray structural characteristics are accurately reproduced by the theoretical geometry optimisation. We used Hirshfeld surface (HS) and Reduced Density Gradient (RDG) analyses to learn more about weak and non-bonded interactions, which are very important for maintaining the crystal structure. For the title molecule, further investigations were conducted on the HOMO and LUMO energies, band gap energies, global and local reactivity descriptors, natural bond orbital analysis, and molecular boundary orbitals. Through the calculation of the molecular electrostatic potential (MEP) and the application of NBO atomic charges alongside the findings from the local reactivity analysis, reactive regions within the molecule promote electrophilic and nucleophilic attacks were delineated.